2-ethyl-4-[6-(6-methoxypyridin-3-yl)pyridine-3-carbonyl]-1-(propan-2-yl)piperazine

• ChemBase编号: 725123
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2cnc(c3cnc(cc3)OC)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)c1ccc(nc1)OC
• InChI: InChI=1S/C21H28N4O2/c1-5-18-14-24(10-11-25(18)15(2)3)21(26)17-6-8-19(22-13-17)16-7-9-20(27-4)23-12-16/h6-9,12-13,15,18H,5,10-11,14H2,1-4H3
• InChIKey: DIJCWQDVOWSPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[6-(6-methoxypyridin-3-yl)pyridine-3-carbonyl]-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-[6-(6-methoxypyridin-3-yl)pyridine-3-carbonyl]piperazine
• 别名: 5-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]-6'-methoxy-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5281333
• LogD (pH = 7.4): 2.2724092
• Log P: 2.8653553
• 摩尔折射率: 106.3172 cm^3
• 极化性: 42.217617 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5